3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea

C9H12ClN3O — CID 13456721

IUPAC3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea
SMILESCNN(C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C9H12ClN3O/c1-11-13(2)9(14)12-8-6-4-3-5-7(8)10/h3-6,11H,1-2H3,(H,12,14)
InChIKeyIFOXTQSDYYBCJM-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.94
Rot. Bonds2

About 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea

3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea (PubChem CID 13456721) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea
PubChem CID13456721
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea
SMILESCNN(C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C9H12ClN3O/c1-11-13(2)9(14)12-8-6-4-3-5-7(8)10/h3-6,11H,1-2H3,(H,12,14)
InChIKeyIFOXTQSDYYBCJM-UHFFFAOYSA-N
XLogP1.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Monuron
CID 8800
Monolinuron
CID 15629
Monomethylmonuron
CID 79309
N'-(3-Chlorophenyl)-N,N-dimethylurea
CID 11480
1,3-Bis(2-chlorophenyl)urea
CID 236222
3-(2,3-Dichlorophenyl)-1,1-dimethylurea
CID 82521
1-(2-Chlorophenylcarbamoyl)-2-methylpiperidine
CID 3136155
3-(3-Chlorophenyl)-1,1-diethylurea
CID 567779
1,1-Dimethyl-4-phenylsemicarbazide
CID 226638
1-Butyl-3-(4-chlorophenyl)urea
CID 236229
1-(4-Chlorophenyl)-3-propylurea
CID 269029
1-(2-Chlorophenyl)-3-phenylurea
CID 302846

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea?
The IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea (CID 13456721) is 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea is CNN(C)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea?
The InChIKey is IFOXTQSDYYBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-11-13(2)9(14)12-8-6-4-3-5-7(8)10/h3-6,11H,1-2H3,(H,12,14).
What are the key properties of 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea?
3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea has a molecular weight of 213.67 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-methyl-1-(methylamino)urea is sourced from PubChem (CID 13456721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).